(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H25F2N7O3S — CID 118568264

IUPAC(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2n1
InChIInChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
InChIKeyOVGRAIBUURUVLO-DQEYMECFSA-N
MW541.58 g/mol
LogP2.82
Rot. Bonds7

About (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568264) has the molecular formula C25H25F2N7O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568264
Molecular FormulaC25H25F2N7O3S
Molecular Weight541.58 g/mol
Exact Mass541.17
IUPAC Name(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2n1
InChIInChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
InChIKeyOVGRAIBUURUVLO-DQEYMECFSA-N
XLogP2.82
TPSA145.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568264) is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2n1.
What is the InChIKey of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OVGRAIBUURUVLO-DQEYMECFSA-N. The full InChI is InChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1.
What are the key properties of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 541.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).